3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile

C22H19N5O — CID 2997516

IUPAC3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
SMILESCc1cc(C)n(-c2ccc(C(=O)C(C#N)c3nc4ccccc4n3C)cc2)n1
InChIInChI=1S/C22H19N5O/c1-14-12-15(2)27(25-14)17-10-8-16(9-11-17)21(28)18(13-23)22-24-19-6-4-5-7-20(19)26(22)3/h4-12,18H,1-3H3
InChIKeyYCJMJTOZMPBFNE-UHFFFAOYSA-N
MW369.43 g/mol
LogP3.87
Rot. Bonds4

About 3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile

3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile (PubChem CID 2997516) has the molecular formula C22H19N5O and a molecular weight of 369.43 g/mol. Its IUPAC name is 3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
PubChem CID2997516
Molecular FormulaC22H19N5O
Molecular Weight369.43 g/mol
Exact Mass369.16
IUPAC Name3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
SMILESCc1cc(C)n(-c2ccc(C(=O)C(C#N)c3nc4ccccc4n3C)cc2)n1
InChIInChI=1S/C22H19N5O/c1-14-12-15(2)27(25-14)17-10-8-16(9-11-17)21(28)18(13-23)22-24-19-6-4-5-7-20(19)26(22)3/h4-12,18H,1-3H3
InChIKeyYCJMJTOZMPBFNE-UHFFFAOYSA-N
XLogP3.87
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile?
The IUPAC name of 3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile (CID 2997516) is 3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile is Cc1cc(C)n(-c2ccc(C(=O)C(C#N)c3nc4ccccc4n3C)cc2)n1.
What is the InChIKey of 3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile?
The InChIKey is YCJMJTOZMPBFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O/c1-14-12-15(2)27(25-14)17-10-8-16(9-11-17)21(28)18(13-23)22-24-19-6-4-5-7-20(19)26(22)3/h4-12,18H,1-3H3.
What are the key properties of 3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile?
3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile has a molecular weight of 369.43 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 2997516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).